(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide
PubChem CID: 46939342
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| Topological Polar Surface Area | 32.299 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C32H48N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSLAHDQBEHULIV-XPLWIGHNSA-N |
| Fcsp3 | 0.71875 |
| Logs | -5.873 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.248 |
| Compound Name | (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.377 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.8280009428571455 |
| Inchi | InChI=1S/C32H48N2O/c1-22(34(4)5)27-14-15-28-26-13-12-24-21-25(33-30(35)16-11-23-9-7-6-8-10-23)17-19-31(24,2)29(26)18-20-32(27,28)3/h6-11,16,22,24-29H,12-15,17-21H2,1-5H3,(H,33,35)/b16-11+/t22-,24-,25-,26-,27+,28-,29-,31-,32+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)/C=C/C5=CC=CC=C5)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients